Related papers: Silicon-Oxide Interfaces: Structure and Electronic…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
Recently, it was established that a two-dimensional electron system can arise at the interface between two oxide insulators LaAlO3 and SrTiO3. This paradigmatic example exhibits metallic behaviour and magnetic properties between…
Interface states at a boundary between regions with different spin-orbit interactions (SOIs) in two-dimensional (2D) electron systems are investigated within the one-band effective mass method with generalized boundary conditions for…
We have constructed microscopic, structurally-relaxed atomistic models of Si/SiO$_2$ superlattices. The structural distortion and oxidation-state characteristics of the interface Si atoms are examined in detail. The role played by the…
The ZnO films, 25 nm thick were deposited by e-beam evaporation of ZnO (99.9%) pellets onto native oxide covered silicon (100) substrates. Details of the interface chemical composition and the chemical depth profile have been deduced as…
The physics of oxide superlattices is considered for pristine (001) multilayers of the band insulators LaAlO3 and SrTiO3 with alternating p and n interfaces. First principles results and a model of capacitor plates offer a simple paradigm…
Ion transport across solid solid interfaces is often slower than through the bulk of a material, impeding the charge and discharge rate of batteries. Designing highly conductive interfaces is challenging due to the need to probe ion…
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Emergent phenomena at complex-oxide interfaces have become a vibrant field of study in the past two decades due to the rich physics and a wide range of possibilities for creating new states of matter and novel functionalities for potential…
We study using first-principles calculations the energetics, structural and electronic properties of nitrogen incorporation in SiO2. We consider NO, NH, N2 and atomic N as the nitriding species interacting with a Si-Si bond of an otherwise…
The objective of the present paper is to investigate interface effects in carbon nanotubes. We use both real and k-space tight binding method. We study in detail the effect of wrapping vector on the electronic properties. We analyze the…
Complex oxides exhibit many intriguing phenomena, including metal-insulator transition, ferroelectricity/multiferroicity, colossal magnetoresistance and high transition temperature superconductivity. Advances in epitaxial thin film growth…
We present an ab initio study of the (001) interfaces between two insulating perovskites, the polar LaAlO3 and the nonpolar SrTiO3. We observe an insulating-to-metallic transition above a critical LaAlO3 thickness. We explain that the high…
Emergent phases in the two-dimensional electron gas (2DEG) formed at the interface between two insulating oxides have attracted great attention in the past decade. We present ab-initio electronic structure calculations for the interface…
We discuss the fine structure and spin dynamics of spin-3/2 centers associated with silicon vacancies in silicon carbide. The centers have optically addressable spin states which makes them highly promising for quantum technologies. The…
The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…
Indium tin oxide (Sn-doped In$_2$O$_{3-\delta}$ or ITO) is an interesting and technologically important transparent conducting oxide. This class of material has been extensively studied for decades, with research efforts focusing on the…
Silicon dioxide and silicon (SiO$_{2}$/Si) interface plays a very important role in semiconductor industry. However, at nanoscale, its interfacial thermal properties haven't been well understood so far. In this paper, we systematically…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…